Fig. 4: Pressure and temperature dependence of graphite layer spacing. | npj Computational Materials

Fig. 4: Pressure and temperature dependence of graphite layer spacing.

From: Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Fig. 4

Distribution of the carbon atoms along the direction perpendicular to the graphite layers, calculated as the weighted average from the NS configurations, using the GAP-20 potential and 16-atom runs. Distribution around 0.0 Å acts as the reference layer, its widths representing the deviation from a perfectly flat layer. Vertical lines show the equilibrium graphite layer distance, coloured according to their respective pressures.

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